N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide

C20H21FN4OS — CID 86906709

IUPACN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)CSc2ccccc2F)cc1
InChIInChI=1S/C20H21FN4OS/c1-24(2)16-9-7-15(8-10-16)13-25-19(11-12-22-25)23-20(26)14-27-18-6-4-3-5-17(18)21/h3-12H,13-14H2,1-2H3,(H,23,26)
InChIKeySZOWTPDBLFCBFF-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.87
Rot. Bonds7

About N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide

N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide (PubChem CID 86906709) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide
PubChem CID86906709
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC NameN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide
SMILESCN(C)c1ccc(Cn2nccc2NC(=O)CSc2ccccc2F)cc1
InChIInChI=1S/C20H21FN4OS/c1-24(2)16-9-7-15(8-10-16)13-25-19(11-12-22-25)23-20(26)14-27-18-6-4-3-5-17(18)21/h3-12H,13-14H2,1-2H3,(H,23,26)
InChIKeySZOWTPDBLFCBFF-UHFFFAOYSA-N
XLogP3.87
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806668
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(4-fluorophenyl)propanamide
CID 78806750
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-hydroxyphenoxy)acetamide
CID 78806525
2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806526
N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide
CID 78806761
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-2-ylacetamide
CID 86906675
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806733
2-(4-chlorophenoxy)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806510
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 78831536
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86914651
N-[2-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-2-oxoethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 86883842
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-4-(5-phenyltetrazol-2-yl)butanamide
CID 86883844

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide (CID 86906709) is N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide is CN(C)c1ccc(Cn2nccc2NC(=O)CSc2ccccc2F)cc1.
What is the InChIKey of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide?
The InChIKey is SZOWTPDBLFCBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-24(2)16-9-7-15(8-10-16)13-25-19(11-12-22-25)23-20(26)14-27-18-6-4-3-5-17(18)21/h3-12H,13-14H2,1-2H3,(H,23,26).
What are the key properties of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide?
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide has a molecular weight of 384.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 86906709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).